(5S)-5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 418997
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1CCC(CC1)(CCc1ccccc1)CO)[C@H]1NC(=O)CC1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)[C@@H]1CCC(=O)N1)CCc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c22-14-19(9-8-15-4-2-1-3-5-15)10-12-21(13-11-19)18(24)16-6-7-17(23)20-16/h1-5,16,22H,6-14H2,(H,20,23)/t16-/m0/s1
• InChIKey: FYZOSWKSIXQQRX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: (5S)-5-{[4-(hydroxymethyl)-4-(2-phenylethyl)-1-piperidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.542678
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.93034196
• LogD (pH = 7.4): 0.9303146
• Log P: 0.9303423
• 摩尔折射率: 91.9408 cm^3
• 极化性: 35.777004 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.67
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5